2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C25H28FN3O3S — CID 46235834

IUPAC2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCSc1c(-c2cncc(F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C25H28FN3O3S/c1-33-25-23(20-11-21(26)13-27-12-20)24(19-5-3-2-4-6-19)28-29(25)14-17-7-9-18(10-8-17)15-32-16-22(30)31/h2-6,11-13,17-18H,7-10,14-16H2,1H3,(H,30,31)
InChIKeyKAHKWAPEWNQHDG-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.38
Rot. Bonds9

About 2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46235834) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46235834
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC Name2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCSc1c(-c2cncc(F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C25H28FN3O3S/c1-33-25-23(20-11-21(26)13-27-12-20)24(19-5-3-2-4-6-19)28-29(25)14-17-7-9-18(10-8-17)15-32-16-22(30)31/h2-6,11-13,17-18H,7-10,14-16H2,1H3,(H,30,31)
InChIKeyKAHKWAPEWNQHDG-UHFFFAOYSA-N
XLogP5.38
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46235834) is 2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is CSc1c(-c2cncc(F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is KAHKWAPEWNQHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-33-25-23(20-11-21(26)13-27-12-20)24(19-5-3-2-4-6-19)28-29(25)14-17-7-9-18(10-8-17)15-32-16-22(30)31/h2-6,11-13,17-18H,7-10,14-16H2,1H3,(H,30,31).
What are the key properties of 2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 469.58 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46235834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).